2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride

C18H19ClN2O4S — CID 50889175

IUPAC2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-12-4-8-16(9-5-12)21(13(2)18(19)23)26(24,25)17-10-6-15(7-11-17)20-14(3)22/h4-11,13H,1-3H3,(H,20,22)
InChIKeyWRKVPKBENFECDJ-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.30
Rot. Bonds6

About 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride

2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride (PubChem CID 50889175) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
PubChem CID50889175
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-12-4-8-16(9-5-12)21(13(2)18(19)23)26(24,25)17-10-6-15(7-11-17)20-14(3)22/h4-11,13H,1-3H3,(H,20,22)
InChIKeyWRKVPKBENFECDJ-UHFFFAOYSA-N
XLogP3.30
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
CID 50889358
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride
CID 50889097
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074
(2R)-N-(4-acetamidophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234672
N-[4-[(4-methylphenyl)-[(4-methylphenyl)methyl]sulfamoyl]phenyl]acetamide
CID 46022239
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
N-[4-[(4-methoxyphenyl)-[(1R)-1-(3-methylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 93207362
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
N-[4-[phenyl(1-pyridin-2-ylethyl)sulfamoyl]phenyl]acetamide
CID 3712981

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride (CID 50889175) is 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride is CC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)Cl)cc1.
What is the InChIKey of 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride?
The InChIKey is WRKVPKBENFECDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-12-4-8-16(9-5-12)21(13(2)18(19)23)26(24,25)17-10-6-15(7-11-17)20-14(3)22/h4-11,13H,1-3H3,(H,20,22).
What are the key properties of 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride?
2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride has a molecular weight of 394.88 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride is sourced from PubChem (CID 50889175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).